3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide

C40H46N6O3 — CID 58885778

IUPAC3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C40H46N6O3/c41-38-37(49-28-29-7-6-8-32(25-29)39(47)43-34-13-15-35(16-14-34)44-19-2-1-3-20-44)26-33(27-42-38)30-9-11-31(12-10-30)40(48)46-23-17-36(18-24-46)45-21-4-5-22-45/h6-16,25-27,36H,1-5,17-24,28H2,(H2,41,42)(H,43,47)
InChIKeyHXDGYFYKOJMJHO-UHFFFAOYSA-N
MW658.85 g/mol
LogP6.85
Rot. Bonds9

About 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide

3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide (PubChem CID 58885778) has the molecular formula C40H46N6O3 and a molecular weight of 658.85 g/mol. Its IUPAC name is 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide
PubChem CID58885778
Molecular FormulaC40H46N6O3
Molecular Weight658.85 g/mol
Exact Mass658.36
IUPAC Name3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C40H46N6O3/c41-38-37(49-28-29-7-6-8-32(25-29)39(47)43-34-13-15-35(16-14-34)44-19-2-1-3-20-44)26-33(27-42-38)30-9-11-31(12-10-30)40(48)46-23-17-36(18-24-46)45-21-4-5-22-45/h6-16,25-27,36H,1-5,17-24,28H2,(H2,41,42)(H,43,47)
InChIKeyHXDGYFYKOJMJHO-UHFFFAOYSA-N
XLogP6.85
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide?
The IUPAC name of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide (CID 58885778) is 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide?
The InChIKey is HXDGYFYKOJMJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O3/c41-38-37(49-28-29-7-6-8-32(25-29)39(47)43-34-13-15-35(16-14-34)44-19-2-1-3-20-44)26-33(27-42-38)30-9-11-31(12-10-30)40(48)46-23-17-36(18-24-46)45-21-4-5-22-45/h6-16,25-27,36H,1-5,17-24,28H2,(H2,41,42)(H,43,47).
What are the key properties of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide?
3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide has a molecular weight of 658.85 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-piperidin-1-ylphenyl)benzamide is sourced from PubChem (CID 58885778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).